CAS No.5751-20-2,2-Methylthio-4-pyrimidinol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5751-20-2
Name:	2-Methylthio-4-pyrimidinol
Article Data:	31

Formula:	C₅H₆N₂OS
Molecular Weight:	142.181
Synonyms:	4(1H)-Pyrimidinone,2-(methylthio)- (8CI,9CI);4-Pyrimidinol, 2-(methylthio)- (6CI,7CI);2-(Methylthio)-4(1H)-pyrimidinone;2-(Methylthio)-4(3H)-pyrimidinone;2-(Methylthio)-4-pyrimidinone;2-(Methylthio)-4-pyrimidone;2-(Methylthio)pyrimidine-4(3H)-one;2-Methylsulfanyl-3H-pyrimidin-4-one;2-Methylsulfanylpyrimidin-4-ol;2-Methylthio-3H-pyrimidin-4-one;2-Methylthio-4-hydroxypyrimidine;2-Methylthiouracil;4-Hydroxy-2-(methylthio)pyrimidine;NSC 125339;
EINECS:	227-274-6
Density:	1.35 g/cm³
Melting Point:	200.0 to 204.0 °C
Boiling Point:	301.2 °C at 760 mmHg
Flash Point:	136 °C
Hazard Symbols:	Xn
Risk Codes:	22-37/38-41
Safety:	26-39
PSA:	71.05000
LogP:	0.49180

Synthetic route

: 141-90-2
2-thiouracil

: 74-88-4
methyl iodide

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
Stage #1: 2-thiouracil; methyl iodide With sodium hydroxide In water at 20℃; for 16h; Stage #2: With acetic acid In water	100%
Stage #1: 2-thiouracil With sodium hydroxide In water at 60 - 70℃; Stage #2: methyl iodide In ethanol; water at 30 - 60℃; for 0.333333h; Stage #3: With acetic acid In ethanol; water at 20℃;	100%
With sodium hydroxide at 20℃; for 18h;	99%

: n-propyl formylacetate

: 2986-19-8
carbamimidothioic acid methyl ester

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
In isopropyl alcohol at 35℃;	97%

: 63857-17-0
methyl 3-oxopropionate

: 2986-19-8
carbamimidothioic acid methyl ester

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
In ethanol at 10℃;	96%

: 34780-29-5
3-oxo-propionic acid ethyl ester

: 2986-19-8
carbamimidothioic acid methyl ester

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
In methanol at 5℃; for 3h;	94.9%

: 108350-20-5
isopropyl formylacetate

: 2986-19-8
carbamimidothioic acid methyl ester

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
In methanol at 25℃;	93%

: n-butyl formylacetate

: 2986-19-8
carbamimidothioic acid methyl ester

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
In ethanol at 25℃;	93%

: isobutyl formylacetate

: 2986-19-8
carbamimidothioic acid methyl ester

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
In ethanol at 25℃;	93%

: 108350-21-6
3-oxo-propionic acid tert-butyl ester

: 2986-19-8
carbamimidothioic acid methyl ester

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
In ethanol at 25℃;	93%

: 141-90-2
2-thiouracil

: 616-38-6
carbonic acid dimethyl ester

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
With tetrabutylammomium bromide; potassium carbonate at 120℃; for 8h;	93%
With tetrabutylammomium bromide; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 6h;	92.6%

: 353-43-5
boron dimethyl-trifluoro sulphide

: 2-chloropyrimidin-4(3H)-one

: 5751-20-2
2-Methylthiouracil

Conditions

Conditions	Yield
In neat (no solvent) at 60℃; for 16h; Sealed tube;	83%

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Specification

The 2-Methylthio-4-pyrimidinol, with the CAS registry number 5751-20-2 and EINECS registry number 227-274-6, has the systematic name of 2-(methylsulfanyl)pyrimidin-4(3H)-one. It belongs to the product categoies of Pyrimidine and Intermediate of mizolastine. And the molecular formula of this chemical is C₅H₆N₂OS.

The physical properties of 2-Methylthio-4-pyrimidinol are as followings: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.91; (8)ACD/KOC (pH 7.4): 23.75; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.97 Å²; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 37.62 cm³; (15)Molar Volume: 104.5 cm³; (16)Polarizability: 14.91×10^-24cm³; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 136 °C; (20)Enthalpy of Vaporization: 56.3 kJ/mol; (21)Boiling Point: 301.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000597 mmHg at 25°C.

Preparation: This chemical can be prepared by 2-thioxo-2,3-dihydro-1H-pyrimidin-4-one and iodomethane. The reaction will need reagent aq. NaOH, and the yield is about 88%.

Uses of 2-Methylthio-4-pyrimidinol: It can react with 4-chloro-aniline to produce 2-(4-chloro-anilino)-3H-pyrimidin-4-one. This reaction will need solvent bis-(2-methoxy-ethyl) ether and heating. The yield is about 79%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C=C\N=C(\SC)N1
(2)InChI: InChI=1/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
(3)InChIKey: UYHSQVMHSFXUOA-UHFFFAOYAO